N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide

C18H23BrN2O3S — CID 122498091

About N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122498091) has the molecular formula C18H23BrN2O3S and a molecular weight of 427.36 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
• PubChem CID: 122498091
• Molecular Formula: C18H23BrN2O3S
• Molecular Weight: 427.36 g/mol
• Exact Mass: 426.06
• IUPAC Name: N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](C)COC1CCC(Oc2nc3cc(Br)ccc3s2)CC1
• InChI: InChI=1S/C18H23BrN2O3S/c1-11(20-12(2)22)10-23-14-4-6-15(7-5-14)24-18-21-16-9-13(19)3-8-17(16)25-18/h3,8-9,11,14-15H,4-7,10H2,1-2H3,(H,20,22)/t11-,14?,15?/m0/s1
• InChIKey: HBIZYQZQKNJLSU-QGLTVNCISA-N
• XLogP: 4.29
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.36
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide (CID 122498091) is N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2nc3cc(Br)ccc3s2)CC1.

What is the InChIKey of N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?

The InChIKey is HBIZYQZQKNJLSU-QGLTVNCISA-N. The full InChI is InChI=1S/C18H23BrN2O3S/c1-11(20-12(2)22)10-23-14-4-6-15(7-5-14)24-18-21-16-9-13(19)3-8-17(16)25-18/h3,8-9,11,14-15H,4-7,10H2,1-2H3,(H,20,22)/t11-,14?,15?/m0/s1.

What are the key properties of N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?

N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 427.36 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[(5-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122498091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).